CUR-61414

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H42N4O5
Molecular Weight	550.689
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

SMILES

COC1=CC=CC(CN([C@H]2C[C@H](N(CC3=CC4=C(OCO4)C=C3)C2)C(=O)N5CCNCC5)C(=O)CC(C)(C)C)=C1

InChI

InChIKey=WPHXYKUPFJRJDK-AHWVRZQESA-N

InChI=1S/C31H42N4O5/c1-31(2,3)17-29(36)35(19-22-6-5-7-25(14-22)38-4)24-16-26(30(37)33-12-10-32-11-13-33)34(20-24)18-23-8-9-27-28(15-23)40-21-39-27/h5-9,14-15,24,26,32H,10-13,16-21H2,1-4H3/t24-,26-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C31H42N4O5
Molecular Weight	550.689
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical
Record UNII	809U4O7OQO
Record Status	`Validated (UNII)`
Record Version

Show entries

Name

Type

Language

CUR-61414

Code

English

G-024856

Code

English

CUR 61414

Code

English

BUTANAMIDE, N-((3S,5S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-5-(1-PIPERAZINYLCARBONYL)-3-PYRROLIDINYL)-N-((3-METHOXYPHENYL)METHYL)-3,3-DIMETHYL-

Systematic Name

English

N-((3S,5S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-5-(PIPERAZINE-1-CARBONYL)PYRROLIDIN-3-YL)-N-((3-METHOXYPHENYL)METHYL)-3,3-DIMETHYL-BUTANAMIDE

Systematic Name

English

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Code System

Code

Type

Description

PUBCHEM

10392802

PRIMARY

CAS

334998-36-6

PRIMARY

NCI_THESAURUS

C155725

CONCEPT

MANUFACTURER PRODUCT INFORMATION

N-((3S,5S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-5-(PIPERAZINE-1-CARBONYL)PYRROLIDIN-3-YL)-N-((3-METHOXYPHENYL)METHYL)-3,3-DIMETHYL-BUTANAMIDE

PRIMARY

CUR61414

EPA CompTox

DTXSID00439139

PRIMARY

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Related Record

Type

Details


					AFZ53L1WQ4

SMOOTHENED HOMOLOG

TARGET -> INHIBITOR

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Related Record

Type

Details


					809U4O7OQO

CUR-61414

ACTIVE MOIETY

Comments:

In mice, topical CUR61414 significantly inhibited skin Hh signaling, blocked the induction of hair follicle anagen, and shrank existing BCCs. However, we observed no clinical activity of this formulation in human superficial or nodular BCCs in a phase I clinical study.


					809U4O7OQO

CUR-61414

ACTIVE MOIETY

Comments:

We identified a novel small molecule Hh inhibitor (CUR61414) that can block elevated Hh signaling activity resulting from oncogenic mutations in Patched-1. Moreover, CUR61414 can suppress proliferation and induce apoptosis of basaloid nests in the BCC model systems, whereas having no effect on normal skin cells.

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